[(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

C18H19BrN2O — CID 67942236

IUPAC[(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
SMILESC=CCN1CC(CO)=C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C18H19BrN2O/c1-2-6-21-9-11(10-22)7-13-12-4-3-5-15-17(12)14(8-16(13)21)18(19)20-15/h2-5,7,13,16,20,22H,1,6,8-10H2/t13-,16-/m1/s1
InChIKeyUMFNFMBCBHTSTF-CZUORRHYSA-N
MW359.27 g/mol
LogP3.36
Rot. Bonds3

About [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

[(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol (PubChem CID 67942236) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol.

Molecular Properties

Compound Name[(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
PubChem CID67942236
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name[(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
SMILESC=CCN1CC(CO)=C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C18H19BrN2O/c1-2-6-21-9-11(10-22)7-13-12-4-3-5-15-17(12)14(8-16(13)21)18(19)20-15/h2-5,7,13,16,20,22H,1,6,8-10H2/t13-,16-/m1/s1
InChIKeyUMFNFMBCBHTSTF-CZUORRHYSA-N
XLogP3.36
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol with MolForge

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Related Compounds

[(6aR,10aR)-7-methyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 10086186
(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57132459
10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid
CID 70546403
3-(5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 13059859
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azetidine-1-carboxylate
CID 70591508
methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57227232
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
3-[(6aR,10aR)-5-[(4-methylmorpholin-4-ium-4-yl)methyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea iodide
CID 88506800
(6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
CID 70485446
(6aR,10aR)-7,9-dimethyl-5-propylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
CID 10448252
[(6aR,10aR)-5-bromo-7,9-diethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-tert-butyl-dimethylsilane
CID 70481518
(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70118006

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol?
The IUPAC name of [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol (CID 67942236) is [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol.
What is the SMILES notation for [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol?
The canonical SMILES for [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol is C=CCN1CC(CO)=C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21.
What is the InChIKey of [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol?
The InChIKey is UMFNFMBCBHTSTF-CZUORRHYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-2-6-21-9-11(10-22)7-13-12-4-3-5-15-17(12)14(8-16(13)21)18(19)20-15/h2-5,7,13,16,20,22H,1,6,8-10H2/t13-,16-/m1/s1.
What are the key properties of [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol?
[(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol has a molecular weight of 359.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-5-bromo-7-prop-2-enyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol is sourced from PubChem (CID 67942236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).